7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

C23H23ClF2N2O2 — CID 67731828

IUPAC7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCC(F)(F)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1
InChIInChI=1S/C23H23ClF2N2O2/c1-23(25,26)17-4-2-15(3-5-17)14-28-10-7-18(8-11-28)30-21-12-16-6-9-27-22(29)19(16)13-20(21)24/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,27,29)
InChIKeyHMVDAJRFCYWJOB-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.34
Rot. Bonds5

About 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 67731828) has the molecular formula C23H23ClF2N2O2 and a molecular weight of 432.90 g/mol. Its IUPAC name is 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
PubChem CID67731828
Molecular FormulaC23H23ClF2N2O2
Molecular Weight432.90 g/mol
Exact Mass432.14
IUPAC Name7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCC(F)(F)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1
InChIInChI=1S/C23H23ClF2N2O2/c1-23(25,26)17-4-2-15(3-5-17)14-28-10-7-18(8-11-28)30-21-12-16-6-9-27-22(29)19(16)13-20(21)24/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,27,29)
InChIKeyHMVDAJRFCYWJOB-UHFFFAOYSA-N
XLogP5.34
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 67731828) is 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is CC(F)(F)c1ccc(CN2CCC(Oc3cc4cc[nH]c(=O)c4cc3Cl)CC2)cc1.
What is the InChIKey of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is HMVDAJRFCYWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N2O2/c1-23(25,26)17-4-2-15(3-5-17)14-28-10-7-18(8-11-28)30-21-12-16-6-9-27-22(29)19(16)13-20(21)24/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,27,29).
What are the key properties of 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 432.90 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 67731828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).